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采用基于密度泛函理论的第一性原理研究了化学计量比铌酸锂晶体(SLN)的能带结构以及掺铁铌酸锂的铁离子能态.研究结果表明,SLN晶体的禁带主要决定于O2-的2p能态和Nb5+的4d能态.对掺铁(Fe)SLN晶体,Fe2+,Fe3+离子均可以占Li位;Fe3+离子可以占Nb位,而Fe2+离子不占Nb位,两种价态铁离子在占不同位置时能级最大有着0.41eV的差别.
The energy band structure of stoichiometric lithium niobate (SLN) and the ferroelectric energy states of iron-doped lithium niobate were investigated by first principles based on density functional theory. The results show that the forbidden band of SLN crystal is the main determinant 2p energy states of O2- and 4d energy states of Nb5 +. For iron-doped (Fe) SLN crystals, Fe2 + and Fe3 + ions can all occupy Li sites, Fe3 + ions can occupy Nb sites, and Fe2 + ions can not occupy Nb sites. The valence state of iron ions in different positions when the maximum level has a difference of 0.41eV.